4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene

• ChemBase ID: 147904
• Molecular Formular: C22H36N2O6
• Molecular Mass: 424.53104
• Monoisotopic Mass: 424.25733688
• SMILES: c1ccc2c(c1)OCCN1CCOCCOCCN(CCOCCOCC1)CCO2
• Canonical SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOc1c(OCC2)cccc1
• InChI: InChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2
• InChIKey: QXLUTPDNMOEWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.0^5,^1^0]triaconta-5,7,9-triene
• IUPAC Traditional name: 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.0^5,^1^0]triaconta-5,7,9-triene
• Synonyms: Kryptand 222B; Kryptofix® 222B; 5,6-Benzo-4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacos-5-ene solution; 5,6-苯并-4,7,13,16,21,24-六氧杂-1,10-二氮杂二环[8.8.8]二十六碳-5-烯 溶液

Database IDs

• CAS Number: 31250-18-7
• EC Number: 250-532-4
• MDL Number: MFCD00013324
• Beilstein Number: 586455
• PubChem SID: 162242085; 24858678
• PubChem CID: 544918

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.5976393
• LogD (pH = 7.4): 0.94129896
• Log P: 1.1642404
• Molar Refractivity: 115.2586 cm^3
• Polarizability: 45.533417 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 39.2 °F; 4 °C
• Density: 0.995 g/mL at 25 °C
• Refractive Index: n20/D 1.503; n20/D 1.516

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 36/37/38; 63-11-38-48/20-65-67
• Safety Statements: 16-36/37-62; 26
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H319-H336-H361d-H373; H315-H319-H335
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P305 + P351 + P338-P331; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Concentration: 0.25 M in toluene; 50 wt. % in toluene
• Grade: purum
• Empirical Formula (Hill Notation): C22H36N2O6

DETAILS

Sigma Aldrich - 308579

Packaging
100 mg in ampule
Legal Information
Kryptofix is a registered trademark of Merck KGaA